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Molecule
Kaempferol 7-O-Glucoside
CAS: 16290-07-6 · C21H20O11
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16290-07-6
- Molecular Formula
- C21H20O11
- Molecular Mass
- 448.38 g/mol
Identifiers
CAS Registry Number
16290-07-6
SMILES
O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12
InChI Key
YPWHZCPMOQGCDQ-HMGRVEAOSA-N
InChI
InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-5-11(24)14-12(6-10)31-20(18(28)16(14)26)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-25,27-29H,7H2/t13-,15-,17+,19-,21-/m1/s1
Names and Synonyms
- Kaempferol 7-O-Glucoside Synonym
- 4H-1-Benzopyran-4-one, 7-(β-D-glucopyranosyloxy)-3,5-dihydroxy-2-(4-hydroxyphenyl)- Synonym
- Populnin Synonym
- 7-(β-D-Glucopyranosyloxy)-3,5-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one Synonym
- Kaempferol 7-glucoside Synonym
- Glucosyl-7-kaempferol Synonym
- Kaempferol 7-monoglucoside Synonym
- Kaempferol 7-β-D-glucopyranoside Synonym
- Kaempferol 7-β-glucopyranoside Synonym
- Kaempferol 7-O-β-D-glucoside Synonym
- Kaempferol 7-O-glucoside Synonym
- Kaempferol 7-O-β-D-glucopyranoside Synonym
- Kaempferol 7-O-β-glucopyranoside Synonym
- 7-(β-Glucopyranosyloxy)kaempferol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 448.38 g/mol | CAS Common Chemistry |
| 448.38000000000017 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Kaempferol_7-O-glucoside | CAS Common Chemistry |
| Canonical SMILES | O=C1C(O)=C(OC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C12)C=4C=CC(O)=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-5-11(24)14-12(6-10)31-20(18(28)16(14)26)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-25,27-29H,7H2/t13-,15-,17+,19-,21-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YPWHZCPMOQGCDQ-HMGRVEAOSA-N | CAS Common Chemistry |
| Melting Point | 228-230 °C (decomp) | CAS Common Chemistry |
| Name | Kaempferol 7-O-glucoside | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 190.27999999999997 Ų | RDKit |
| 190.28 Ų | RDKit | |
| 186.37 Ų | chempirical lib | |
| LogP | -0.24450000000000022 | RDKit |
| -0.2445 | RDKit | |
| Molar Refractivity | 107.3096 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 448.1005614599999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 448.38 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H20O11.
